logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC01862703

 MMsINC code: MMs02374250
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S(CCOCN1C=C(C)C(=O)NC1=O)c1ccccc1
InChI:   InChI=1/C14H16N2O3S/c1-11-9-16(14(18)15-13(11)17)10-19-7-8-20-12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,15,17,18)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=16.1342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -2.98789  SlogP: 2.2084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723644  Sterimol/B1: 2.19897  Sterimol/B2: 3.86416  Sterimol/B3: 3.97071
  Sterimol/B4: 6.80961  Sterimol/L: 16.0897 
 
 Surface and Volume Properties
  Accessible surface: 539.67  Positive charged surface: 318.273  Negative charged surface: 221.397  Volume: 269.375
  Hydrophobic surface: 370.156  Hydrophilic surface: 169.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.